BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5Z

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O2 S2

InChI:

InChI=1S/C13H18N2O2S2/c1-18-11-8-19-7-10(11)5-12(16)15-4-2-3-9(6-15)13(14)17/h7-9H,2-6H2,1H3,(H2,14,17)/t9-/m0/s1

InChIKey:

ZVMJXFQDYDQURV-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CSc1cscc1CC(=O)N1CCCC(C1)C(N)=O
CACTVS 3.385	CSc1cscc1CC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1cscc1CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	CSc1cscc1CC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1cscc1CC(=O)N2CCC[C@@H](C2)C(=O)N

Name:

(3S)-1-{[4-(methylsulfanyl)thiophen-3-yl]acetyl}piperidine-3-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).